Information card for entry 2019778

Structure parameters

• Chemical name: (<i>Z</i>)-Methyl 3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)amino]but-2-enoate
• Formula: C16 H19 N3 O3
• Calculated formula: C16 H19 N3 O3
• SMILES: C1(=O)C(=C(C)N(C)N1c1ccccc1)N/C(C)=C\C(=O)OC
• Title of publication: A structural study of 4-aminoantipyrine and six of its Schiff base derivatives
• Authors of publication: Mnguni, Malitsatsi J.; Lemmerer, Andreas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• a: 11.2061 ± 0.0014 Å
• b: 7.4638 ± 0.0008 Å
• c: 19.044 ± 0.002 Å
• α: 90°
• β: 106.655 ± 0.004°
• γ: 90°
• Cell volume: 1526 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes